University of Bath third year advanced practical chemistry teaching material - 2018
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Updated
Oct 30, 2018 - Jupyter Notebook
University of Bath third year advanced practical chemistry teaching material - 2018
Predict the Critical Temperature of a Superconductor
Feature additions to CP2K-6.1
This repository is for a simple C++ console application that can read POSCAR files and print atomic distances between one atom and a selection of other atoms.
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
Supporting code and sample data for manuscript on anomalous ion transport in beta''- and beta-aluminas.
A script for calculating Fermi-Softness.
Python package for computing thermochemical properties of molecules and solids in the anharmonic approximation.
A set of half automated MATLAB scripts for performing analysis of thermal data (TGA, DSC) and obtaining a kinetic triplet for every reaction stage
A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
An interactive Python script that computes the minimum atomic bonding distances from sites, generating histograms and pair counts.
An interactive Python script that generates chemical compositional features and provides tools for filtering, sorting, and merging data.
An interactive Python script that generates geometric features of interatomic distances, atomic environment information, and coordination numbers.
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